2-{[3-(ethoxycarbonyl)-2-phenyl-1-benzofuran-5-yl]oxy}-2-phenylacetic acid

• ChemBase ID: 191103
• Molecular Formular: C25H20O6
• Molecular Mass: 416.4227
• Monoisotopic Mass: 416.12598836
• SMILES: c1(c(oc2c1cc(OC(C(=O)O)c1ccccc1)cc2)c1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(oc2c1cc(cc2)OC(c1ccccc1)C(=O)O)c1ccccc1
• InChI: InChI=1S/C25H20O6/c1-2-29-25(28)21-19-15-18(30-23(24(26)27)17-11-7-4-8-12-17)13-14-20(19)31-22(21)16-9-5-3-6-10-16/h3-15,23H,2H2,1H3,(H,26,27)
• InChIKey: SPEXQQRNXGRYGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-(ethoxycarbonyl)-2-phenyl-1-benzofuran-5-yl]oxy}-2-phenylacetic acid
• IUPAC Traditional name: {[3-(ethoxycarbonyl)-2-phenyl-1-benzofuran-5-yl]oxy}(phenyl)acetic acid

Database IDs

• PubChem SID: 164247013
• PubChem CID: 2920151

CALCULATED PROPERTIES

• Acid pKa: 3.9201746
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.7303662
• LogD (pH = 7.4): 2.1135705
• Log P: 5.3166223
• Molar Refractivity: 113.5924 cm^3
• Polarizability: 46.397392 Å^3
• Polar Surface Area: 85.97 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds